Electronic Excitation Dynamics in Liquid Water under Proton Irradiation.

Abstract:

:Molecular behaviour of liquid water under proton irradiation is of great importance to a number of technological and medical applications. The highly energetic proton generates a time-varying field that is highly localized and heterogeneous at the molecular scale, and massive electronic excitations are produced as a result of the field-matter interaction. Using first-principles quantum dynamics simulations, we reveal details of how electrons are dynamically excited through non-equilibrium energy transfer from highly energetic protons in liquid water on the atto/femto-second time scale. Water molecules along the path of the energetic proton undergo ionization at individual molecular level, and the excitation primarily derives from lone pair electrons on the oxygen atom of water molecules. A reduced charge state on the energetic proton in the condensed phase of water results in the strongly suppressed electronic response when compared to water molecules in the gas phase. These molecular-level findings provide important insights into understanding the water radiolysis process under proton irradiation.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Reeves KG,Kanai Y

doi

10.1038/srep40379

subject

Has Abstract

pub_date

2017-01-13 00:00:00

pages

40379

issn

2045-2322

pii

srep40379

journal_volume

7

pub_type

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